Ab-initio simulation and experimental validation of beta-titanium alloys

In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density functional theory calculations are used to provide theoretical guidance in selecting and optimizing Ti-based alloys with respect to three constraints: (i) the use of non-toxic alloy elements; (ii) the stabilization of the body centered cubic beta phase at room temperature; (iii) the reduction of the elastic stiffness compared to existing Ti-based alloys. Following the theoretical predictions, the alloys of interest are cast and characterized with respect to their crystallographic structure, microstructure, texture, and elastic stiffness. Due to the complexity of the ab initio calculations, the simulations have been focused on a set of binary systems of Ti with two different high melting bcc metals, namely, Nb and Mo. Various levels of model approximations to describe mechanical and thermodynamic properties are tested and critically evaluated. The experiments are conducted both, on some of the binary alloys and on two more complex engineering alloy variants, namely, Ti-35wt.%Nb-7wt.%Zr-5wt.%Ta and a Ti-20wt.%Mo-7wt.%Zr-5wt.%Ta.Comment: 23 pages, progress report on ab initio alloy desig

Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides

Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires the knowledge about their atomic configuration. In particular, the C content is often observed to substantially deviate from the ideal stoichiometric composition. In the present work, we focus on Fe-Mn-Al-C steels, for which we determined the composition of the nano-sized kappa carbides (Fe,Mn)3AlC by atom probe tomography (APT) in comparison to larger precipitates located in grain boundaries. Combining density functional theory with thermodynamic concepts, we first determine the critical temperatures for the presence of chemical and magentic disorder in these carbides. Secondly, the experimentally observed reduction of the C content is explained as a compromise between the gain in chemical energy during partitioning and the elastic strains emerging in coherent microstructures

Shear-induced anisotropic decay of correlations in hard-sphere colloidal glasses

Spatial correlations of microscopic fluctuations are investigated via real-space experiments and computer simulations of colloidal glasses under steady shear. It is shown that while the distribution of one-particle fluctuations is always isotropic regardless of the relative importance of shear as compared to thermal fluctuations, their spatial correlations show a marked sensitivity to the competition between shear-induced and thermally activated relaxation. Correlations are isotropic in the thermally dominated regime, but develop strong anisotropy as shear dominates the dynamics of microscopic fluctuations. We discuss the relevance of this observation for a better understanding of flow heterogeneity in sheared amorphous solids.Comment: 6 pages, 4 figure

Core-shell nanoparticle arrays double the strength of steel

Manipulating structure, defects and composition of a material at the atomic scale for enhancing its physical or mechanical properties is referred to as nanostructuring. Here, by combining advanced microscopy techniques, we unveil how formation of highly regular nano-arrays of nanoparticles doubles the strength of an Fe-based alloy, doped with Ti, Mo, and V, from 500 MPa to 1 GPa, upon prolonged heat treatment. The nanoparticles form at moving heterophase interfaces during cooling from the high-temperature face-centered cubic austenite to the body-centered cubic ferrite phase. We observe MoC and TiC nanoparticles at early precipitation stages as well as core-shell nanoparticles with a Ti-C rich core and a Mo-V rich shell at later precipitation stages. The core-shell structure hampers particle coarsening, enhancing the material's strength. Designing such highly organized metallic core-shell nanoparticle arrays provides a new pathway for developing a wide range of stable nano-architectured engineering metallic alloys with drastically enhanced properties. ?The Author(s) 2017.1116Ysciescopu

Casimir force acting on magnetodielectric bodies embedded in media

Within the framework of macroscopic quantum electrodynamics, general expressions for the Casimir force acting on linearly and causally responding magnetodielectric bodies that can be embedded in another linear and causal magnetodielectric medium are derived. Consistency with microscopic harmonic-oscillator models of the matter is shown. The theory is applied to planar structures and proper generalizations of Casimir's and Lifshitz-type formulas are given.Comment: 15 pages, 2 figures; minor additions and corrections, to appear in PR

Investigation of the Dzyaloshinskii-Moriya interaction and room temperature skyrmions in W/CoFeB/MgO thin films and microwires

Recent studies have shown that material structures, which lack structural inversion symmetry and have high spin-orbit coupling can exhibit chiral magnetic textures and skyrmions which could be a key component for next generation storage devices. The Dzyaloshinskii-Moriya Interaction (DMI) that stabilizes skyrmions is an anti-symmetric exchange interaction favoring non-collinear orientation of neighboring spins. It has been shown that material systems with high DMI can lead to very efficient domain wall and skyrmion motion by spin-orbit torques. To engineer such devices, it is important to quantify the DMI for a given material system. Here we extract the DMI at the Heavy Metal (HM) /Ferromagnet (FM) interface using two complementary measurement schemes namely asymmetric domain wall motion and the magnetic stripe annihilation. By using the two different measurement schemes, we find for W(5 nm)/Co20Fe60B20(0.6 nm)/MgO(2 nm) the DMI to be 0.68 +/- 0.05 mJ/m2 and 0.73 +/- 0.5 mJ/m2, respectively. Furthermore, we show that this DMI stabilizes skyrmions at room temperature and that there is a strong dependence of the DMI on the relative composition of the CoFeB alloy. Finally we optimize the layers and the interfaces using different growth conditions and demonstrate that a higher deposition rate leads to a more uniform film with reduced pinning and skyrmions that can be manipulated by Spin-Orbit Torques

Casimir Force on Real Materials - the Slab and Cavity Geometry

We analyse the potential of the geometry of a slab in a planar cavity for the purpose of Casimir force experiments. The force and its dependence on temperature, material properties and finite slab thickness are investigated both analytically and numerically for slab and walls made of aluminium and teflon FEP respectively. We conclude that such a setup is ideal for measurements of the temperature dependence of the Casimir force. By numerical calculation it is shown that temperature effects are dramatically larger for dielectrics, suggesting that a dielectric such as teflon FEP whose properties vary little within a moderate temperature range, should be considered for experimental purposes. We finally discuss the subtle but fundamental matter of the various Green's two-point function approaches present in the literature and show how they are different formulations describing the same phenomenon.Comment: 24 pages, 11 figures; expanded discussion, one appendix added, 1 new figure and 10 new references. To appear in J. Phys. A: Math. Theo

Collective modes for an array of magnetic dots in the vortex state

The dispersion relations for collective magnon modes for square-planar arrays of vortex-state magnetic dots, having closure magnetic flux are calculated. The array dots have no direct contact between each other, and the sole source of their interaction is the magnetic dipolar interaction. The magnon formalism using Bose operators along with translational symmetry of the lattice, with the knowledge of mode structure for the isolated dot, allows the diagonalization of the system Hamiltonian giving the dispersion relation. Arrays of vortex-state dots show a large variety of collective mode properties, such as positive or negative dispersion for different modes. For their description, not only dipolar interaction of effective magnetic dipoles, but non-dipolar terms common to higher multipole interaction in classical electrodynamics can be important. The dispersion relation is shown to be non-analytic as the value of the wavevector approaches zero for all dipolar active modes of the single dot. For vortex-state dots the interdot interaction is not weak, because, the dynamical part (in contrast to the static magnetization of the vortex state) dot does not contain the small parameter, the ratio of vortex core size to the dot radius. This interaction can lead to qualitative effects like the formation of modes of angular standing waves instead of modes with definite azimuthal number known for the insolated vortex state dot

Study of bound states in 12Be through low-energy 11Be(d,p)-transfer reactions

The bound states of 12Be have been studied through a 11Be(d,p)12Be transfer reaction experiment in inverse kinematics. A 2.8 MeV/u beam of 11Be was produced using the REX-ISOLDE facility at CERN. The outgoing protons were detected with the T-REX silicon detector array. The MINIBALL germanium array was used to detect gamma rays from the excited states in 12Be. The gamma-ray detection enabled a clear identification of the four known bound states in 12Be, and each of the states has been studied individually. Differential cross sections over a large angular range have been extracted. Spectroscopic factors for each of the states have been determined from DWBA calculations and have been compared to previous experimental and theoretical results